Evaluating gas hydrates properties contributes valuably to their large-scale management and utilization in fundamental science applications. Noteworthy, structure-H (sH) hydrate lacks a comprehensive characterization of its structural, mechanical, anisotropic properties. Anisotropic pressure dependent are crucial for hydrates’ detection recovery studies. The objective this work is the determina...

Density functional theory (DFT) codes are commonly treated as a "black box" in high-throughput screening of materials, with users opting for the default values input parameters. Often, non-experts may not sufficiently consider effect these parameters on prediction quality. In this work, we attempt to identify robust set related smearing and tetrahedron methods that return numerically accurate e...

Acid-base thermochemistry of isolated amino acids containing oxygen or sulfur in their side chain (serine, threonine, cysteine and methionine) have been examined by quantum chemical computations. Density functional theory (DFT) was used, with B3LYP, B97-D and M06-2X functionals using the 6-31+G(d,p) basis set for geometry optimizations and the larger 6-311++G(3df,2p) basis set for energy comput...

The synthesis of enantiopure chiral boron dipyrromethenes (BODIPYs) is importance due the intrinsic properties BODIPYs as fluorophores that could be used probes for molecular sensing. present study reports an asymmetric organocatalytic cascade reaction meso-chloromethyl BODIPY derivatives with α,β-unsaturated aldehydes catalyzed by a secondary amine. corresponding BODIPY-derived cyclopropanes w...

We consider the minimization of hit error rate (BER) for OFDM systems with orthogonal precoders. For low S N Q we show that the conventional OFDM system is the optimal solution and the optimal precoder is the identity matrix. For high SNR, corresponding to a relatively practical range of BER, there are channel independent solutions for optimal precoders. One such solution is the DFT matrix and ...

We study the problem of finding unitary submatrices of the discrete Fourier transform matrix. This problem is related to a diverse set of questions on idempotents on ZN , tiling ZN , difference graphs and maximal cliques. Each of these is related to the problem of interpolating a discrete bandlimited signal using an orthogonal basis.

In this work, we present a study on series of recently synthesized indole derived compounds that were previously suggested by experimental tests as having herbicidal action. Density functional theory (DFT) and its time-dependent formalism (TD-DFT) used for investigating ground excited state properties, respectively. The M06-2X CAM-B3LYP exchange-correlation with the aug-cc-pVTZ basis set. Compu...

From crystal chemistry rationale and geometry optimization onto ground state structures with DFT-based computations, a novel ultra-hard body-centered tetragonal C4 (tet-C4) is proposed as the simplest dense carbon allotrope. tet-C4 identified cohesive diamond, likewise built of corner sharing tetrahedra in all directions. Qualified mechanically stable from elastic constants combinations, has Vi...

Like many non-heme iron enzymes, reduced iron superoxide dismutase (Fe(2+)SOD) reacts with nitric oxide (NO) to yield an [Fe-NO]7 system. Electron paramagnetic resonance (EPR) data obtained for this Fe-NO adduct of FeSOD (NO-FeSOD) exhibit two rhombic S = 3/2 signals of comparable population; E/D = 0.128 (42%) and 0.154 (58%). While similar results were previously reported for NO-FeSOD [Niederh...